2-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-acetamido-N-methylbenzamide

• ChemBase编号: 751194
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(C(=O)N(CC2(CN(CC2)C)C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1cc(ccc1Cl)NC(=O)C)C
• InChI: InChI=1S/C17H24ClN3O2/c1-12(22)19-13-5-6-15(18)14(9-13)16(23)21(4)11-17(2)7-8-20(3)10-17/h5-6,9H,7-8,10-11H2,1-4H3,(H,19,22)
• InChIKey: YXIHWTPSVKHHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-acetamido-N-methylbenzamide
• IUPAC传统名: 2-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-acetamido-N-methylbenzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.009501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.414465
• LogD (pH = 7.4): 0.25118458
• Log P: 1.6897398
• 摩尔折射率: 94.5098 cm^3
• 极化性: 35.466988 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4